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NCID-ZINC04803606

 MMsINC code: MMs02408061
Type: Neutral
Formula: C27H34O5
SMILES:   O1C2(C(OC1(C)c1occc1)CC1C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=
O)C
InChI:   InChI=1/C27H34O5/c1-16(28)27-23(31-26(4,32-27)22-6-5-13-30-22)15-21-19-8-7-17-14-18(29)9-11-24(17,2)20(19)10-12-25(21,27)3/h5-6,13-14,19-21,23H,7-12,15H2,1-4H3/t19-,20+,21+,23-,24+,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.564 g/mol  logS: -7.14031  SlogP: 5.6488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195222  Sterimol/B1: 2.55192  Sterimol/B2: 2.83545  Sterimol/B3: 5.97158
  Sterimol/B4: 9.36172  Sterimol/L: 15.6506 
 
 Surface and Volume Properties
  Accessible surface: 647.949  Positive charged surface: 387.42  Negative charged surface: 260.53  Volume: 422.25
  Hydrophobic surface: 524.87  Hydrophilic surface: 123.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.